REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wzv_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASMRVVKELE DLQKKPPPYL RNLSSDDANV LVWHALLLPD QPPYHLKAFN DATA SEQUENCE LRISFPPEYP FKPPMIKFTT KIYHPNVDEN GQICLPIISS ENWKPCTKTC DATA SEQUENCE QVLEALNVLV NRPNIREPLR MDLADLLTQN PELFRKNAEE FTLRFGVDRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.046 0.000 1.274 2 A CA 0.000 52.101 52.037 0.107 0.000 0.836 2 A CB 0.000 19.076 19.000 0.127 0.000 0.831 3 S N 0.651 116.366 115.700 0.025 0.000 2.387 3 S HA -0.240 4.229 4.470 -0.001 0.000 0.230 3 S C 1.965 176.571 174.600 0.011 0.000 1.035 3 S CA 2.202 60.404 58.200 0.004 0.000 1.014 3 S CB -0.489 62.723 63.200 0.020 0.000 0.836 3 S HN 0.584 nan 8.310 nan 0.000 0.466 4 M N 0.405 120.022 119.600 0.027 0.000 2.156 4 M HA -0.061 4.418 4.480 -0.001 0.000 0.264 4 M C 2.328 178.647 176.300 0.033 0.000 1.067 4 M CA 1.415 56.732 55.300 0.029 0.000 1.131 4 M CB -0.339 32.281 32.600 0.032 0.000 1.368 4 M HN 0.192 nan 8.290 nan 0.000 0.416 5 R N 0.738 121.265 120.500 0.045 0.000 2.075 5 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 5 R C 1.765 178.098 176.300 0.055 0.000 1.126 5 R CA 1.512 57.650 56.100 0.063 0.000 0.963 5 R CB -0.686 29.668 30.300 0.089 0.000 0.858 5 R HN 0.151 nan 8.270 nan 0.000 0.435 6 V N 0.245 120.142 119.914 -0.028 0.000 2.295 6 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 6 V C 2.355 178.497 176.094 0.080 0.000 1.049 6 V CA 1.746 63.935 62.300 -0.184 0.000 1.024 6 V CB -0.307 31.176 31.823 -0.567 0.000 0.648 6 V HN 0.246 nan 8.190 nan 0.000 0.447 7 V N -0.144 119.801 119.914 0.051 0.000 2.332 7 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 7 V C 2.445 178.554 176.094 0.024 0.000 1.055 7 V CA 2.444 64.767 62.300 0.039 0.000 1.038 7 V CB -0.650 31.182 31.823 0.016 0.000 0.651 7 V HN 0.559 nan 8.190 nan 0.000 0.450 8 K N -0.148 120.274 120.400 0.037 0.000 2.032 8 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 8 K C 2.173 178.807 176.600 0.057 0.000 1.048 8 K CA 1.923 58.232 56.287 0.036 0.000 0.927 8 K CB -0.154 32.370 32.500 0.039 0.000 0.712 8 K HN 0.559 nan 8.250 nan 0.000 0.441 9 E N 0.477 120.747 120.200 0.116 0.000 2.058 9 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 9 E C 2.087 178.784 176.600 0.163 0.000 0.997 9 E CA 1.306 57.823 56.400 0.195 0.000 0.801 9 E CB -0.187 29.692 29.700 0.299 0.000 0.746 9 E HN 0.212 nan 8.360 nan 0.000 0.450 10 L N 1.684 122.951 121.223 0.073 0.000 2.012 10 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 10 L C 2.282 178.975 176.870 -0.295 0.000 1.073 10 L CA 1.964 56.511 54.840 -0.489 0.000 0.748 10 L CB -0.397 41.205 42.059 -0.762 0.000 0.891 10 L HN 0.087 nan 8.230 nan 0.000 0.431 11 E N -0.808 119.302 120.200 -0.151 0.000 2.058 11 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 11 E C 1.729 178.287 176.600 -0.070 0.000 0.997 11 E CA 1.660 57.999 56.400 -0.102 0.000 0.801 11 E CB -0.036 29.630 29.700 -0.056 0.000 0.746 11 E HN 0.568 nan 8.360 nan 0.000 0.450 12 D N 0.309 120.689 120.400 -0.033 0.000 2.097 12 D HA -0.141 4.498 4.640 -0.001 0.000 0.195 12 D C 2.046 178.332 176.300 -0.022 0.000 0.989 12 D CA 0.737 54.730 54.000 -0.011 0.000 0.827 12 D CB -0.226 40.587 40.800 0.023 0.000 0.966 12 D HN 0.213 nan 8.370 nan 0.000 0.456 13 L N 0.384 121.589 121.223 -0.029 0.000 2.083 13 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 13 L C 2.420 179.239 176.870 -0.085 0.000 1.083 13 L CA 1.167 55.983 54.840 -0.040 0.000 0.752 13 L CB -0.220 41.830 42.059 -0.015 0.000 0.899 13 L HN 0.057 nan 8.230 nan 0.000 0.433 14 Q N -0.488 119.233 119.800 -0.130 0.000 2.167 14 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 14 Q C 2.104 178.056 176.000 -0.079 0.000 0.970 14 Q CA 1.293 57.023 55.803 -0.122 0.000 0.855 14 Q CB 0.105 28.751 28.738 -0.153 0.000 0.911 14 Q HN 0.466 nan 8.270 nan 0.000 0.438 15 K N 0.028 120.389 120.400 -0.064 0.000 2.098 15 K HA 0.013 4.332 4.320 -0.001 0.000 0.203 15 K C 0.355 176.933 176.600 -0.037 0.000 1.051 15 K CA 0.664 56.924 56.287 -0.045 0.000 0.957 15 K CB 0.432 32.911 32.500 -0.035 0.000 0.738 15 K HN -0.155 nan 8.250 nan 0.000 0.447 16 K N 1.808 122.187 120.400 -0.035 0.000 2.655 16 K HA 0.252 4.571 4.320 -0.001 0.000 0.213 16 K C -2.691 173.881 176.600 -0.046 0.000 1.126 16 K CA -1.824 54.444 56.287 -0.031 0.000 1.076 16 K CB 0.897 33.387 32.500 -0.016 0.000 1.644 16 K HN 0.102 nan 8.250 nan 0.000 0.523 17 P HA 0.255 nan 4.420 nan 0.000 0.278 17 P C -2.359 174.855 177.300 -0.145 0.000 1.238 17 P CA -1.180 61.863 63.100 -0.095 0.000 0.794 17 P CB 0.266 31.914 31.700 -0.087 0.000 0.955 18 P HA 0.279 nan 4.420 nan 0.000 0.276 18 P C -2.148 174.893 177.300 -0.432 0.000 1.252 18 P CA -1.892 60.958 63.100 -0.417 0.000 0.802 18 P CB -0.428 30.781 31.700 -0.818 0.000 1.035 19 P HA -0.112 nan 4.420 nan 0.000 0.222 19 P C 0.954 178.232 177.300 -0.036 0.000 1.147 19 P CA 1.370 64.415 63.100 -0.092 0.000 0.790 19 P CB -0.501 31.218 31.700 0.030 0.000 0.780 20 Y N -2.837 117.510 120.300 0.079 0.000 2.466 20 Y HA 0.488 5.037 4.550 -0.001 0.000 0.272 20 Y C 0.428 176.393 175.900 0.108 0.000 1.169 20 Y CA -0.968 57.192 58.100 0.100 0.000 1.285 20 Y CB -0.577 37.945 38.460 0.104 0.000 1.078 20 Y HN -0.217 nan 8.280 nan 0.000 0.523 21 L N 2.445 123.618 121.223 -0.084 0.000 2.349 21 L HA 0.591 4.930 4.340 -0.001 0.000 0.278 21 L C -1.059 175.810 176.870 -0.001 0.000 0.996 21 L CA -0.932 53.919 54.840 0.018 0.000 0.825 21 L CB 1.109 43.141 42.059 -0.045 0.000 1.243 21 L HN 0.026 nan 8.230 nan 0.000 0.412 22 R N 3.307 123.838 120.500 0.052 0.000 2.854 22 R HA 0.493 4.832 4.340 -0.001 0.000 0.271 22 R C -0.298 176.023 176.300 0.036 0.000 0.996 22 R CA -0.953 55.166 56.100 0.031 0.000 0.961 22 R CB 1.308 31.634 30.300 0.043 0.000 1.182 22 R HN 0.665 nan 8.270 nan 0.000 0.479 23 N N 0.044 118.751 118.700 0.012 0.000 2.740 23 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 23 N C -0.459 175.058 175.510 0.011 0.000 1.062 23 N CA 0.381 53.437 53.050 0.010 0.000 0.704 23 N CB -1.320 37.181 38.487 0.024 0.000 0.968 23 N HN 0.401 nan 8.380 nan 0.000 0.547 24 L N 0.759 121.969 121.223 -0.021 0.000 2.477 24 L HA 0.341 4.681 4.340 -0.001 0.000 0.272 24 L C 0.392 177.184 176.870 -0.129 0.000 1.157 24 L CA 0.116 54.919 54.840 -0.062 0.000 0.889 24 L CB 0.201 42.188 42.059 -0.119 0.000 1.158 24 L HN 0.369 nan 8.230 nan 0.000 0.473 25 S N 2.110 117.751 115.700 -0.098 0.000 2.550 25 S HA 0.759 5.228 4.470 -0.001 0.000 0.270 25 S C -0.505 174.062 174.600 -0.055 0.000 1.145 25 S CA -0.461 57.674 58.200 -0.108 0.000 0.852 25 S CB 1.112 64.303 63.200 -0.015 0.000 1.119 25 S HN 0.767 nan 8.310 nan 0.000 0.465 26 S N 1.005 116.653 115.700 -0.086 0.000 2.681 26 S HA 0.534 5.003 4.470 -0.001 0.000 0.270 26 S C -0.307 174.409 174.600 0.193 0.000 1.209 26 S CA -0.644 57.614 58.200 0.096 0.000 0.988 26 S CB 0.181 63.426 63.200 0.076 0.000 1.006 26 S HN 0.777 nan 8.310 nan 0.000 0.558 27 D N 0.282 120.827 120.400 0.241 0.000 2.357 27 D HA 0.141 4.780 4.640 -0.001 0.000 0.242 27 D C 0.908 177.281 176.300 0.123 0.000 1.153 27 D CA -0.393 53.740 54.000 0.223 0.000 0.918 27 D CB 0.619 41.550 40.800 0.220 0.000 1.181 27 D HN 0.468 nan 8.370 nan 0.000 0.435 28 D N 1.592 122.045 120.400 0.088 0.000 2.154 28 D HA -0.209 4.431 4.640 -0.001 0.000 0.190 28 D C 0.863 177.192 176.300 0.047 0.000 1.003 28 D CA 1.811 55.842 54.000 0.052 0.000 0.849 28 D CB 0.153 40.975 40.800 0.036 0.000 0.942 28 D HN 0.425 nan 8.370 nan 0.000 0.446 29 A N -0.677 122.174 122.820 0.053 0.000 2.508 29 A HA 0.090 4.409 4.320 -0.001 0.000 0.250 29 A C 0.437 178.052 177.584 0.052 0.000 1.208 29 A CA -0.299 51.764 52.037 0.044 0.000 0.960 29 A CB 0.441 19.462 19.000 0.034 0.000 1.099 29 A HN -0.010 nan 8.150 nan 0.000 0.542 30 N N 0.808 119.551 118.700 0.071 0.000 2.564 30 N HA 0.249 4.988 4.740 -0.001 0.000 0.248 30 N C 0.738 176.314 175.510 0.109 0.000 0.986 30 N CA 0.129 53.225 53.050 0.077 0.000 0.921 30 N CB 1.819 40.351 38.487 0.076 0.000 1.136 30 N HN 0.174 nan 8.380 nan 0.000 0.509 31 V N 2.203 122.175 119.914 0.097 0.000 3.380 31 V HA 0.114 4.233 4.120 -0.001 0.000 0.268 31 V C 1.166 177.360 176.094 0.167 0.000 1.168 31 V CA 1.051 63.436 62.300 0.141 0.000 1.156 31 V CB -0.603 31.273 31.823 0.089 0.000 0.785 31 V HN 0.548 nan 8.190 nan 0.000 0.487 32 L N 0.386 121.663 121.223 0.091 0.000 2.592 32 L HA 0.334 4.673 4.340 -0.001 0.000 0.227 32 L C 0.128 177.049 176.870 0.086 0.000 1.127 32 L CA 0.096 54.963 54.840 0.044 0.000 0.884 32 L CB 0.640 42.714 42.059 0.025 0.000 1.065 32 L HN 0.242 nan 8.230 nan 0.000 0.457 33 V N -0.574 119.413 119.914 0.123 0.000 2.531 33 V HA 0.380 4.499 4.120 -0.001 0.000 0.301 33 V C -0.848 175.377 176.094 0.219 0.000 1.034 33 V CA -0.632 61.694 62.300 0.043 0.000 0.865 33 V CB 2.057 33.872 31.823 -0.013 0.000 0.995 33 V HN 0.092 nan 8.190 nan 0.000 0.424 34 W N 2.653 123.860 121.300 -0.156 0.000 2.719 34 W HA 0.693 5.353 4.660 -0.001 0.000 0.352 34 W C -0.028 176.234 176.519 -0.429 0.000 1.085 34 W CA -0.811 56.442 57.345 -0.154 0.000 1.187 34 W CB 0.890 30.366 29.460 0.027 0.000 1.417 34 W HN 0.494 nan 8.180 nan 0.000 0.557 35 H N 0.266 119.494 119.070 0.262 0.000 2.768 35 H HA 0.804 5.359 4.556 -0.001 0.000 0.371 35 H C -0.815 174.587 175.328 0.125 0.000 1.151 35 H CA -0.771 55.367 56.048 0.149 0.000 1.165 35 H CB 2.094 31.914 29.762 0.097 0.000 1.722 35 H HN 0.463 nan 8.280 nan 0.000 0.543 36 A N 2.193 125.149 122.820 0.226 0.000 2.608 36 A HA 0.489 4.808 4.320 -0.001 0.000 0.292 36 A C -1.595 176.091 177.584 0.171 0.000 1.066 36 A CA -0.718 51.418 52.037 0.165 0.000 0.676 36 A CB 1.347 20.442 19.000 0.157 0.000 1.277 36 A HN 0.506 nan 8.150 nan 0.000 0.413 37 L N 1.406 122.721 121.223 0.153 0.000 2.282 37 L HA 0.480 4.820 4.340 -0.001 0.000 0.288 37 L C -0.638 176.367 176.870 0.225 0.000 1.033 37 L CA -0.770 54.179 54.840 0.181 0.000 0.807 37 L CB 1.412 43.548 42.059 0.128 0.000 1.209 37 L HN 0.698 nan 8.230 nan 0.000 0.423 38 L N 4.610 126.023 121.223 0.318 0.000 2.292 38 L HA 0.360 4.700 4.340 -0.001 0.000 0.284 38 L C -0.730 176.368 176.870 0.381 0.000 1.065 38 L CA -0.026 55.035 54.840 0.368 0.000 0.806 38 L CB 1.046 43.368 42.059 0.440 0.000 1.175 38 L HN 0.366 nan 8.230 nan 0.000 0.431 39 L N 8.041 129.467 121.223 0.338 0.000 2.335 39 L HA 0.502 4.841 4.340 -0.001 0.000 0.268 39 L C -2.115 174.945 176.870 0.316 0.000 1.037 39 L CA -1.454 53.573 54.840 0.310 0.000 0.895 39 L CB 0.583 42.784 42.059 0.236 0.000 1.266 39 L HN 0.492 nan 8.230 nan 0.000 0.439 40 P HA 0.224 nan 4.420 nan 0.000 0.274 40 P C -0.198 177.279 177.300 0.294 0.000 1.231 40 P CA -0.254 63.004 63.100 0.264 0.000 0.790 40 P CB 1.267 33.108 31.700 0.235 0.000 0.951 41 D N -0.699 119.839 120.400 0.230 0.000 2.355 41 D HA -0.004 4.635 4.640 -0.001 0.000 0.206 41 D C 0.581 177.004 176.300 0.204 0.000 1.010 41 D CA 0.650 54.777 54.000 0.212 0.000 0.875 41 D CB -0.072 40.809 40.800 0.136 0.000 0.966 41 D HN 0.334 nan 8.370 nan 0.000 0.512 42 Q N 2.115 122.062 119.800 0.244 0.000 2.271 42 Q HA 0.127 4.466 4.340 -0.001 0.000 0.273 42 Q C -2.566 173.648 176.000 0.357 0.000 1.051 42 Q CA -1.396 54.565 55.803 0.263 0.000 0.901 42 Q CB 0.926 29.851 28.738 0.311 0.000 1.174 42 Q HN -0.094 nan 8.270 nan 0.000 0.385 43 P HA 0.031 nan 4.420 nan 0.000 0.268 43 P C -2.265 175.094 177.300 0.099 0.000 1.204 43 P CA -0.869 62.380 63.100 0.249 0.000 0.768 43 P CB 0.514 32.249 31.700 0.059 0.000 0.842 44 P HA 0.061 nan 4.420 nan 0.000 0.261 44 P C 0.281 177.562 177.300 -0.032 0.000 1.352 44 P CA 0.256 63.365 63.100 0.016 0.000 0.891 44 P CB 0.064 31.688 31.700 -0.128 0.000 1.383 45 Y N 0.616 121.103 120.300 0.312 0.000 2.421 45 Y HA -0.168 4.381 4.550 -0.001 0.000 0.292 45 Y C 2.810 178.906 175.900 0.327 0.000 1.136 45 Y CA 1.071 59.369 58.100 0.331 0.000 1.255 45 Y CB -1.445 37.164 38.460 0.248 0.000 0.991 45 Y HN 0.282 nan 8.280 nan 0.000 0.552 46 H N -0.814 118.433 119.070 0.295 0.000 2.560 46 H HA -0.057 4.498 4.556 -0.001 0.000 0.283 46 H C 1.490 176.914 175.328 0.159 0.000 1.028 46 H CA 1.025 57.203 56.048 0.218 0.000 1.221 46 H CB -0.573 29.281 29.762 0.154 0.000 1.363 46 H HN 0.404 nan 8.280 nan 0.000 0.594 47 L N -0.440 120.567 121.223 -0.359 0.000 2.270 47 L HA 0.065 4.405 4.340 -0.001 0.000 0.210 47 L C 0.939 177.740 176.870 -0.115 0.000 1.104 47 L CA 0.759 55.408 54.840 -0.319 0.000 0.804 47 L CB 0.062 41.923 42.059 -0.330 0.000 0.937 47 L HN 0.042 nan 8.230 nan 0.000 0.450 48 K N -0.770 119.600 120.400 -0.049 0.000 2.263 48 K HA 0.759 5.078 4.320 -0.001 0.000 0.249 48 K C -0.885 175.622 176.600 -0.155 0.000 1.076 48 K CA -0.536 55.658 56.287 -0.155 0.000 0.884 48 K CB 1.879 34.194 32.500 -0.309 0.000 1.394 48 K HN -0.142 nan 8.250 nan 0.000 0.476 49 A N 0.343 122.962 122.820 -0.335 0.000 2.435 49 A HA 0.873 5.192 4.320 -0.001 0.000 0.296 49 A C -1.583 175.665 177.584 -0.561 0.000 1.147 49 A CA -0.579 51.340 52.037 -0.197 0.000 0.775 49 A CB 0.803 19.803 19.000 -0.001 0.000 1.340 49 A HN 0.445 nan 8.150 nan 0.000 0.427 50 F N 0.956 121.010 119.950 0.173 0.000 2.579 50 F HA 0.336 4.863 4.527 -0.001 0.000 0.325 50 F C 0.305 176.273 175.800 0.280 0.000 1.162 50 F CA -0.550 57.578 58.000 0.213 0.000 0.946 50 F CB 1.858 40.959 39.000 0.169 0.000 1.211 50 F HN 0.670 nan 8.300 nan 0.000 0.447 51 N N 3.971 122.880 118.700 0.349 0.000 2.518 51 N HA 0.498 5.237 4.740 -0.001 0.000 0.266 51 N C -1.224 174.482 175.510 0.327 0.000 1.196 51 N CA -0.114 53.108 53.050 0.288 0.000 0.947 51 N CB 1.001 39.606 38.487 0.196 0.000 1.098 51 N HN 0.683 nan 8.380 nan 0.000 0.450 52 L N 0.568 121.911 121.223 0.199 0.000 2.354 52 L HA 0.665 5.005 4.340 -0.001 0.000 0.264 52 L C -0.310 176.586 176.870 0.044 0.000 1.008 52 L CA -1.080 53.771 54.840 0.018 0.000 0.819 52 L CB 1.789 43.711 42.059 -0.227 0.000 1.339 52 L HN 0.372 nan 8.230 nan 0.000 0.420 53 R N 2.028 122.497 120.500 -0.051 0.000 2.343 53 R HA 0.711 5.050 4.340 -0.001 0.000 0.320 53 R C -1.513 174.650 176.300 -0.228 0.000 0.956 53 R CA -0.535 55.488 56.100 -0.127 0.000 0.836 53 R CB 1.065 31.328 30.300 -0.062 0.000 1.151 53 R HN 0.834 nan 8.270 nan 0.000 0.450 54 I N 3.222 123.633 120.570 -0.264 0.000 2.330 54 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 54 I C -0.332 175.459 176.117 -0.543 0.000 1.001 54 I CA -0.363 60.673 61.300 -0.440 0.000 1.193 54 I CB 1.969 39.685 38.000 -0.472 0.000 1.345 54 I HN 0.470 nan 8.210 nan 0.000 0.461 55 S N 6.045 121.408 115.700 -0.562 0.000 2.437 55 S HA 0.590 5.060 4.470 -0.001 0.000 0.305 55 S C -0.560 173.656 174.600 -0.641 0.000 1.109 55 S CA -0.482 57.449 58.200 -0.449 0.000 1.099 55 S CB 0.651 63.689 63.200 -0.269 0.000 1.004 55 S HN 0.255 nan 8.310 nan 0.000 0.475 56 F N 4.404 124.095 119.950 -0.432 0.000 2.420 56 F HA 0.445 4.971 4.527 -0.001 0.000 0.342 56 F C -1.785 173.859 175.800 -0.260 0.000 1.113 56 F CA -2.102 55.611 58.000 -0.478 0.000 1.059 56 F CB 1.158 39.750 39.000 -0.680 0.000 1.128 56 F HN 0.327 nan 8.300 nan 0.000 0.475 57 P HA 0.212 nan 4.420 nan 0.000 0.276 57 P C -2.407 174.940 177.300 0.079 0.000 1.252 57 P CA -1.614 61.487 63.100 0.002 0.000 0.802 57 P CB 0.847 32.529 31.700 -0.030 0.000 1.035 58 P HA -0.171 nan 4.420 nan 0.000 0.216 58 P C 0.937 178.313 177.300 0.127 0.000 1.150 58 P CA 1.669 64.817 63.100 0.080 0.000 0.843 58 P CB -0.069 31.663 31.700 0.053 0.000 0.787 59 E N -2.543 117.736 120.200 0.133 0.000 2.482 59 E HA -0.074 4.276 4.350 -0.001 0.000 0.196 59 E C 0.375 177.126 176.600 0.252 0.000 1.047 59 E CA -0.110 56.404 56.400 0.190 0.000 0.869 59 E CB -0.981 28.812 29.700 0.155 0.000 0.836 59 E HN 0.343 nan 8.360 nan 0.000 0.520 60 Y N 2.645 122.990 120.300 0.074 0.000 2.904 60 Y HA -0.047 4.502 4.550 -0.001 0.000 0.336 60 Y C -1.496 174.404 175.900 -0.001 0.000 1.263 60 Y CA -1.368 56.754 58.100 0.037 0.000 1.547 60 Y CB 0.792 39.285 38.460 0.055 0.000 1.272 60 Y HN 0.007 nan 8.280 nan 0.000 0.596 61 P HA 0.053 nan 4.420 nan 0.000 0.258 61 P C 0.106 177.164 177.300 -0.403 0.000 1.416 61 P CA 0.465 62.886 63.100 -1.132 0.000 0.927 61 P CB -0.211 30.821 31.700 -1.112 0.000 1.444 62 F N 0.340 120.332 119.950 0.069 0.000 2.789 62 F HA 0.248 4.774 4.527 -0.001 0.000 0.300 62 F C 1.219 177.149 175.800 0.217 0.000 1.132 62 F CA 0.474 58.578 58.000 0.174 0.000 1.404 62 F CB 0.112 39.156 39.000 0.073 0.000 1.114 62 F HN -0.208 nan 8.300 nan 0.000 0.584 63 K N 0.697 121.191 120.400 0.156 0.000 2.426 63 K HA 0.343 4.663 4.320 -0.001 0.000 0.251 63 K C -2.711 173.470 176.600 -0.698 0.000 0.941 63 K CA -2.135 54.057 56.287 -0.159 0.000 0.808 63 K CB 2.347 34.810 32.500 -0.062 0.000 1.265 63 K HN -0.316 nan 8.250 nan 0.000 0.432 64 P HA 0.144 nan 4.420 nan 0.000 0.274 64 P C -2.628 174.205 177.300 -0.779 0.000 1.237 64 P CA -1.308 60.788 63.100 -1.672 0.000 0.793 64 P CB -0.006 30.993 31.700 -1.168 0.000 0.977 65 P HA 0.263 nan 4.420 nan 0.000 0.274 65 P C -0.360 176.606 177.300 -0.555 0.000 1.246 65 P CA 0.032 62.693 63.100 -0.732 0.000 0.795 65 P CB 0.540 31.581 31.700 -1.098 0.000 1.006 66 M N 1.052 120.342 119.600 -0.517 0.000 2.336 66 M HA 0.465 4.944 4.480 -0.001 0.000 0.342 66 M C -0.176 175.891 176.300 -0.388 0.000 1.128 66 M CA -0.372 54.706 55.300 -0.370 0.000 1.016 66 M CB 1.295 33.727 32.600 -0.280 0.000 1.665 66 M HN 0.163 nan 8.290 nan 0.000 0.445 67 I N 3.301 123.686 120.570 -0.310 0.000 2.533 67 I HA 0.480 4.650 4.170 -0.001 0.000 0.290 67 I C -0.770 175.184 176.117 -0.271 0.000 1.056 67 I CA -0.750 60.361 61.300 -0.315 0.000 1.057 67 I CB 1.939 39.743 38.000 -0.327 0.000 1.240 67 I HN 0.651 nan 8.210 nan 0.000 0.423 68 K N 4.465 124.708 120.400 -0.263 0.000 2.482 68 K HA 0.624 4.944 4.320 -0.001 0.000 0.257 68 K C -1.563 174.886 176.600 -0.253 0.000 0.969 68 K CA -0.781 55.386 56.287 -0.200 0.000 0.842 68 K CB 1.967 34.421 32.500 -0.076 0.000 1.359 68 K HN 0.161 nan 8.250 nan 0.000 0.441 69 F N 1.117 121.066 119.950 -0.002 0.000 2.384 69 F HA 0.169 4.696 4.527 -0.001 0.000 0.338 69 F C 1.705 177.546 175.800 0.067 0.000 1.103 69 F CA -0.021 58.008 58.000 0.049 0.000 1.157 69 F CB 1.881 40.910 39.000 0.048 0.000 1.167 69 F HN 0.845 nan 8.300 nan 0.000 0.529 70 T N -3.063 111.662 114.554 0.286 0.000 3.015 70 T HA 0.072 4.421 4.350 -0.001 0.000 0.250 70 T C 0.698 175.525 174.700 0.211 0.000 1.057 70 T CA 0.095 62.316 62.100 0.201 0.000 1.066 70 T CB -0.315 68.650 68.868 0.162 0.000 0.959 70 T HN 0.407 nan 8.240 nan 0.000 0.488 71 T N 3.863 118.594 114.554 0.294 0.000 2.794 71 T HA 0.299 4.648 4.350 -0.001 0.000 0.296 71 T C 0.048 174.923 174.700 0.291 0.000 0.949 71 T CA -0.620 61.646 62.100 0.277 0.000 1.101 71 T CB 0.761 69.826 68.868 0.329 0.000 0.905 71 T HN 0.098 nan 8.240 nan 0.000 0.516 72 K N 2.969 123.482 120.400 0.188 0.000 2.448 72 K HA 0.297 4.617 4.320 -0.001 0.000 0.278 72 K C -0.140 176.735 176.600 0.458 0.000 1.009 72 K CA 0.102 56.511 56.287 0.202 0.000 0.995 72 K CB 0.534 32.970 32.500 -0.107 0.000 0.917 72 K HN 0.620 nan 8.250 nan 0.000 0.481 73 I N 1.990 122.787 120.570 0.379 0.000 2.802 73 I HA 0.194 4.364 4.170 -0.001 0.000 0.298 73 I C -1.599 174.614 176.117 0.160 0.000 1.176 73 I CA -1.167 60.314 61.300 0.302 0.000 1.025 73 I CB 1.791 39.554 38.000 -0.396 0.000 1.243 73 I HN 0.554 nan 8.210 nan 0.000 0.424 74 Y N 7.407 127.759 120.300 0.088 0.000 2.593 74 Y HA 0.494 5.044 4.550 -0.001 0.000 0.331 74 Y C -1.111 174.863 175.900 0.123 0.000 0.986 74 Y CA -0.077 57.914 58.100 -0.183 0.000 1.262 74 Y CB 0.025 38.252 38.460 -0.388 0.000 1.098 74 Y HN 0.504 nan 8.280 nan 0.000 0.506 75 H N 7.450 126.402 119.070 -0.197 0.000 3.029 75 H HA 0.245 4.800 4.556 -0.001 0.000 0.358 75 H C -2.476 172.783 175.328 -0.115 0.000 1.129 75 H CA -1.906 54.114 56.048 -0.046 0.000 1.230 75 H CB 3.104 32.704 29.762 -0.269 0.000 1.827 75 H HN 0.336 nan 8.280 nan 0.000 0.530 76 P HA -0.056 nan 4.420 nan 0.000 0.226 76 P C 0.333 177.659 177.300 0.043 0.000 1.153 76 P CA 0.847 63.914 63.100 -0.055 0.000 0.777 76 P CB 0.622 32.235 31.700 -0.146 0.000 0.794 77 N N -0.380 118.469 118.700 0.250 0.000 2.238 77 N HA 0.138 4.878 4.740 -0.001 0.000 0.222 77 N C -0.437 175.084 175.510 0.018 0.000 1.133 77 N CA 0.111 53.230 53.050 0.114 0.000 0.854 77 N CB 1.528 40.080 38.487 0.110 0.000 1.041 77 N HN 0.041 nan 8.380 nan 0.000 0.510 78 V N 1.485 121.402 119.914 0.005 0.000 2.577 78 V HA 0.156 4.276 4.120 -0.001 0.000 0.303 78 V C -0.265 175.809 176.094 -0.032 0.000 1.042 78 V CA -1.204 61.078 62.300 -0.030 0.000 0.872 78 V CB 2.100 33.845 31.823 -0.130 0.000 0.998 78 V HN 0.117 nan 8.190 nan 0.000 0.423 79 D N 2.560 122.953 120.400 -0.012 0.000 2.398 79 D HA 0.134 4.773 4.640 -0.001 0.000 0.247 79 D C 0.730 177.017 176.300 -0.022 0.000 1.227 79 D CA -0.439 53.545 54.000 -0.027 0.000 0.980 79 D CB 0.930 41.720 40.800 -0.018 0.000 1.106 79 D HN 0.576 nan 8.370 nan 0.000 0.493 80 E N -1.119 119.063 120.200 -0.030 0.000 2.478 80 E HA -0.063 4.287 4.350 -0.001 0.000 0.198 80 E C 0.480 177.087 176.600 0.011 0.000 1.046 80 E CA 0.455 56.843 56.400 -0.020 0.000 0.870 80 E CB -0.319 29.365 29.700 -0.027 0.000 0.818 80 E HN 0.460 nan 8.360 nan 0.000 0.527 81 N N -0.591 118.118 118.700 0.016 0.000 2.230 81 N HA 0.085 4.825 4.740 -0.001 0.000 0.202 81 N C 0.700 176.244 175.510 0.056 0.000 1.119 81 N CA 0.289 53.357 53.050 0.029 0.000 0.851 81 N CB 1.282 39.779 38.487 0.016 0.000 0.990 81 N HN 0.155 nan 8.380 nan 0.000 0.497 82 G N 0.335 109.183 108.800 0.080 0.000 2.159 82 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.256 82 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.256 82 G C -0.069 174.919 174.900 0.148 0.000 0.977 82 G CA -0.164 45.035 45.100 0.165 0.000 0.652 82 G HN 0.196 nan 8.290 nan 0.000 0.531 83 Q N 0.270 120.108 119.800 0.063 0.000 2.373 83 Q HA 0.598 4.938 4.340 -0.001 0.000 0.255 83 Q C 1.029 177.049 176.000 0.032 0.000 0.980 83 Q CA 0.359 56.175 55.803 0.022 0.000 0.882 83 Q CB 1.404 30.139 28.738 -0.005 0.000 1.249 83 Q HN 1.002 nan 8.270 nan 0.000 0.438 84 I N -2.647 117.922 120.570 -0.002 0.000 2.934 84 I HA 0.509 4.678 4.170 -0.001 0.000 0.306 84 I C -1.002 175.095 176.117 -0.033 0.000 1.110 84 I CA -1.168 60.129 61.300 -0.006 0.000 1.019 84 I CB 2.287 40.286 38.000 -0.001 0.000 1.227 84 I HN 0.331 nan 8.210 nan 0.000 0.434 85 C N 5.033 124.317 119.300 -0.026 0.000 2.248 85 C HA 0.494 4.954 4.460 -0.001 0.000 0.320 85 C C -0.002 174.973 174.990 -0.025 0.000 1.065 85 C CA -0.362 58.640 59.018 -0.027 0.000 1.558 85 C CB -0.506 27.223 27.740 -0.019 0.000 1.787 85 C HN 0.542 nan 8.230 nan 0.000 0.426 86 L N 6.319 127.522 121.223 -0.034 0.000 2.268 86 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 86 L C -1.531 175.338 176.870 -0.002 0.000 1.064 86 L CA -1.642 53.182 54.840 -0.025 0.000 0.824 86 L CB 0.809 42.841 42.059 -0.045 0.000 1.202 86 L HN 0.264 nan 8.230 nan 0.000 0.433 87 P HA -0.219 nan 4.420 nan 0.000 0.216 87 P C 1.751 179.080 177.300 0.049 0.000 1.154 87 P CA 1.458 64.570 63.100 0.020 0.000 0.865 87 P CB 0.150 31.857 31.700 0.012 0.000 0.789 88 I N -0.382 120.221 120.570 0.056 0.000 2.567 88 I HA -0.155 4.015 4.170 -0.001 0.000 0.257 88 I C 1.419 177.670 176.117 0.222 0.000 1.184 88 I CA 1.352 62.712 61.300 0.100 0.000 1.451 88 I CB -0.070 37.980 38.000 0.082 0.000 1.089 88 I HN -0.087 nan 8.210 nan 0.000 0.441 89 I N -2.639 118.034 120.570 0.171 0.000 3.974 89 I HA 0.213 4.383 4.170 -0.001 0.000 0.334 89 I C 0.803 176.971 176.117 0.085 0.000 1.437 89 I CA -0.413 60.996 61.300 0.182 0.000 1.113 89 I CB -0.099 37.891 38.000 -0.017 0.000 1.063 89 I HN -0.055 nan 8.210 nan 0.000 0.400 90 S N 1.040 116.799 115.700 0.099 0.000 2.552 90 S HA 0.024 4.494 4.470 -0.001 0.000 0.289 90 S C 1.459 176.126 174.600 0.112 0.000 1.304 90 S CA 0.481 58.720 58.200 0.065 0.000 1.063 90 S CB 1.109 64.343 63.200 0.056 0.000 0.848 90 S HN 0.461 nan 8.310 nan 0.000 0.499 91 S N 2.404 118.139 115.700 0.058 0.000 2.387 91 S HA -0.179 4.290 4.470 -0.001 0.000 0.230 91 S C 1.762 176.431 174.600 0.114 0.000 1.035 91 S CA 1.928 60.175 58.200 0.078 0.000 1.014 91 S CB -0.534 62.683 63.200 0.028 0.000 0.836 91 S HN 0.890 nan 8.310 nan 0.000 0.466 92 E N 0.519 120.767 120.200 0.080 0.000 2.031 92 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 92 E C 1.341 177.988 176.600 0.080 0.000 0.994 92 E CA 1.394 57.834 56.400 0.067 0.000 0.800 92 E CB -0.196 29.528 29.700 0.040 0.000 0.752 92 E HN 0.463 nan 8.360 nan 0.000 0.447 93 N N 0.153 118.908 118.700 0.092 0.000 2.463 93 N HA -0.081 4.659 4.740 -0.001 0.000 0.181 93 N C -0.020 175.547 175.510 0.096 0.000 1.078 93 N CA 0.241 53.335 53.050 0.074 0.000 0.902 93 N CB -0.258 38.265 38.487 0.060 0.000 0.970 93 N HN 0.337 nan 8.380 nan 0.000 0.451 94 W N 2.640 123.935 121.300 -0.009 0.000 2.308 94 W HA 0.082 4.742 4.660 -0.001 0.000 0.324 94 W C -0.740 175.774 176.519 -0.008 0.000 1.387 94 W CA 0.156 57.496 57.345 -0.010 0.000 1.250 94 W CB 0.304 29.760 29.460 -0.007 0.000 1.257 94 W HN -0.179 nan 8.180 nan 0.000 0.554 95 K N 7.486 127.286 120.400 -1.000 0.000 2.316 95 K HA 0.237 4.557 4.320 -0.001 0.000 0.251 95 K C -1.480 174.399 176.600 -1.201 0.000 0.934 95 K CA -1.621 54.186 56.287 -0.801 0.000 0.802 95 K CB 2.374 34.606 32.500 -0.447 0.000 1.171 95 K HN 0.181 nan 8.250 nan 0.000 0.426 96 P HA -0.077 nan 4.420 nan 0.000 0.237 96 P C 0.460 177.486 177.300 -0.458 0.000 1.178 96 P CA 0.701 63.510 63.100 -0.484 0.000 0.766 96 P CB -0.122 31.462 31.700 -0.193 0.000 0.876 97 C N -2.617 116.439 119.300 -0.406 0.000 2.539 97 C HA 0.118 4.578 4.460 -0.001 0.000 0.268 97 C C 1.221 176.043 174.990 -0.279 0.000 1.395 97 C CA -0.163 58.688 59.018 -0.278 0.000 1.757 97 C CB -2.187 25.439 27.740 -0.189 0.000 1.851 97 C HN 0.133 nan 8.230 nan 0.000 0.545 98 T N 2.934 117.208 114.554 -0.465 0.000 2.817 98 T HA 0.151 4.500 4.350 -0.001 0.000 0.295 98 T C 0.151 174.818 174.700 -0.055 0.000 0.958 98 T CA 0.696 62.593 62.100 -0.338 0.000 1.157 98 T CB 0.237 68.741 68.868 -0.607 0.000 0.898 98 T HN 0.522 nan 8.240 nan 0.000 0.536 99 K N 2.154 122.587 120.400 0.056 0.000 2.098 99 K HA 0.278 4.598 4.320 -0.001 0.000 0.261 99 K C 1.444 178.197 176.600 0.255 0.000 0.987 99 K CA -0.683 55.712 56.287 0.180 0.000 0.916 99 K CB 0.781 33.356 32.500 0.125 0.000 1.039 99 K HN 0.435 nan 8.250 nan 0.000 0.455 100 T N -0.146 114.603 114.554 0.325 0.000 2.881 100 T HA -0.161 4.189 4.350 -0.001 0.000 0.270 100 T C 2.002 176.851 174.700 0.248 0.000 1.068 100 T CA 1.419 63.695 62.100 0.293 0.000 1.131 100 T CB -0.568 68.498 68.868 0.331 0.000 0.871 100 T HN 0.836 nan 8.240 nan 0.000 0.479 101 C N 1.914 121.352 119.300 0.229 0.000 2.425 101 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 101 C C 2.561 177.657 174.990 0.175 0.000 1.280 101 C CA 0.340 59.474 59.018 0.194 0.000 1.744 101 C CB -1.470 26.361 27.740 0.152 0.000 1.989 101 C HN 0.492 nan 8.230 nan 0.000 0.491 102 Q N 1.012 120.899 119.800 0.145 0.000 2.119 102 Q HA -0.065 4.274 4.340 -0.001 0.000 0.201 102 Q C 2.556 178.624 176.000 0.113 0.000 0.972 102 Q CA 1.661 57.531 55.803 0.112 0.000 0.847 102 Q CB -0.248 28.536 28.738 0.077 0.000 0.903 102 Q HN 0.694 nan 8.270 nan 0.000 0.433 103 V N 1.143 121.140 119.914 0.139 0.000 2.358 103 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 103 V C 2.106 178.248 176.094 0.081 0.000 1.047 103 V CA 1.479 63.847 62.300 0.113 0.000 1.035 103 V CB -0.427 31.470 31.823 0.123 0.000 0.658 103 V HN 0.323 nan 8.190 nan 0.000 0.452 104 L N -0.257 121.044 121.223 0.131 0.000 2.156 104 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 104 L C 2.551 179.520 176.870 0.165 0.000 1.095 104 L CA 1.517 56.456 54.840 0.165 0.000 0.770 104 L CB -0.480 41.732 42.059 0.256 0.000 0.914 104 L HN 0.400 nan 8.230 nan 0.000 0.439 105 E N 0.664 120.968 120.200 0.173 0.000 2.077 105 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 105 E C 2.220 178.786 176.600 -0.057 0.000 0.989 105 E CA 1.217 57.656 56.400 0.065 0.000 0.800 105 E CB 0.038 29.820 29.700 0.137 0.000 0.746 105 E HN 0.449 nan 8.360 nan 0.000 0.452 106 A N 0.912 123.730 122.820 -0.002 0.000 1.930 106 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 106 A C 2.103 179.662 177.584 -0.043 0.000 1.175 106 A CA 1.062 53.087 52.037 -0.019 0.000 0.627 106 A CB -0.539 18.467 19.000 0.010 0.000 0.815 106 A HN 0.385 nan 8.150 nan 0.000 0.443 107 L N 0.569 121.769 121.223 -0.039 0.000 2.046 107 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 107 L C 1.967 178.795 176.870 -0.070 0.000 1.077 107 L CA 2.578 57.388 54.840 -0.051 0.000 0.747 107 L CB -0.835 41.192 42.059 -0.054 0.000 0.896 107 L HN 0.461 nan 8.230 nan 0.000 0.432 108 N N -0.702 117.913 118.700 -0.142 0.000 2.069 108 N HA -0.198 4.542 4.740 -0.001 0.000 0.191 108 N C 1.755 177.156 175.510 -0.182 0.000 1.031 108 N CA 1.918 54.812 53.050 -0.259 0.000 0.852 108 N CB -0.349 37.672 38.487 -0.778 0.000 1.018 108 N HN 0.265 nan 8.380 nan 0.000 0.423 109 V N 1.000 120.823 119.914 -0.152 0.000 2.287 109 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 109 V C 2.387 178.445 176.094 -0.061 0.000 1.053 109 V CA 1.694 63.941 62.300 -0.088 0.000 1.027 109 V CB -0.711 31.075 31.823 -0.062 0.000 0.646 109 V HN 0.439 nan 8.190 nan 0.000 0.447 110 L N -0.289 120.894 121.223 -0.068 0.000 2.042 110 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 110 L C 2.291 179.086 176.870 -0.124 0.000 1.076 110 L CA 1.816 56.614 54.840 -0.070 0.000 0.749 110 L CB -0.170 41.845 42.059 -0.073 0.000 0.893 110 L HN 0.162 nan 8.230 nan 0.000 0.432 111 V N 0.071 119.872 119.914 -0.188 0.000 2.407 111 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 111 V C 2.219 178.285 176.094 -0.046 0.000 1.041 111 V CA 1.726 63.818 62.300 -0.346 0.000 1.040 111 V CB -0.840 30.762 31.823 -0.368 0.000 0.671 111 V HN 0.490 nan 8.190 nan 0.000 0.455 112 N N 0.345 119.036 118.700 -0.014 0.000 2.244 112 N HA -0.045 4.695 4.740 -0.001 0.000 0.183 112 N C 0.875 176.433 175.510 0.080 0.000 1.016 112 N CA 0.869 53.954 53.050 0.059 0.000 0.866 112 N CB -0.036 38.465 38.487 0.024 0.000 0.980 112 N HN 0.298 nan 8.380 nan 0.000 0.430 113 R N 1.035 121.567 120.500 0.053 0.000 2.477 113 R HA 0.367 4.707 4.340 -0.001 0.000 0.285 113 R C -2.521 173.806 176.300 0.045 0.000 1.415 113 R CA -1.808 54.314 56.100 0.038 0.000 1.446 113 R CB 0.848 31.154 30.300 0.011 0.000 1.110 113 R HN 0.041 nan 8.270 nan 0.000 0.590 114 P HA -0.049 nan 4.420 nan 0.000 0.265 114 P C -0.116 177.171 177.300 -0.021 0.000 1.187 114 P CA 0.151 63.263 63.100 0.019 0.000 0.766 114 P CB 0.530 32.119 31.700 -0.184 0.000 0.820 115 N N 2.817 121.514 118.700 -0.006 0.000 2.621 115 N HA 0.104 4.844 4.740 -0.001 0.000 0.237 115 N C 0.470 175.953 175.510 -0.044 0.000 0.997 115 N CA -0.555 52.481 53.050 -0.024 0.000 0.918 115 N CB -0.019 38.463 38.487 -0.009 0.000 1.122 115 N HN 0.133 nan 8.380 nan 0.000 0.510 116 I N 1.259 121.788 120.570 -0.068 0.000 3.176 116 I HA 0.097 4.266 4.170 -0.001 0.000 0.275 116 I C 1.624 177.709 176.117 -0.052 0.000 1.298 116 I CA 0.680 61.933 61.300 -0.078 0.000 1.445 116 I CB -0.094 37.847 38.000 -0.098 0.000 1.075 116 I HN 0.282 nan 8.210 nan 0.000 0.482 117 R N 1.304 121.780 120.500 -0.039 0.000 2.075 117 R HA 0.111 4.451 4.340 -0.001 0.000 0.226 117 R C 0.194 176.479 176.300 -0.025 0.000 1.114 117 R CA 0.968 57.050 56.100 -0.029 0.000 0.972 117 R CB -0.108 30.177 30.300 -0.024 0.000 0.869 117 R HN 0.408 nan 8.270 nan 0.000 0.437 118 E N 0.825 121.012 120.200 -0.023 0.000 3.037 118 E HA 0.208 4.558 4.350 -0.001 0.000 0.220 118 E C -2.510 174.079 176.600 -0.019 0.000 1.142 118 E CA -1.626 54.763 56.400 -0.019 0.000 0.888 118 E CB 1.483 31.175 29.700 -0.014 0.000 1.329 118 E HN 0.106 nan 8.360 nan 0.000 0.409 119 P HA 0.205 nan 4.420 nan 0.000 0.285 119 P C 0.009 177.295 177.300 -0.023 0.000 1.269 119 P CA -0.656 62.429 63.100 -0.025 0.000 0.844 119 P CB 1.567 33.242 31.700 -0.041 0.000 1.094 120 L N 0.507 121.718 121.223 -0.020 0.000 2.307 120 L HA 0.149 4.489 4.340 -0.001 0.000 0.211 120 L C 1.248 178.095 176.870 -0.037 0.000 1.099 120 L CA 1.333 56.159 54.840 -0.024 0.000 0.816 120 L CB -0.598 41.450 42.059 -0.019 0.000 0.952 120 L HN 0.346 nan 8.230 nan 0.000 0.455 121 R N -0.794 119.676 120.500 -0.050 0.000 2.352 121 R HA 0.294 4.634 4.340 -0.001 0.000 0.304 121 R C 0.705 176.969 176.300 -0.060 0.000 1.104 121 R CA -0.107 55.953 56.100 -0.068 0.000 0.991 121 R CB 0.943 31.173 30.300 -0.117 0.000 1.140 121 R HN 0.104 nan 8.270 nan 0.000 0.540 122 M N 1.038 120.612 119.600 -0.043 0.000 2.159 122 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 122 M C 1.409 177.691 176.300 -0.030 0.000 1.063 122 M CA 1.711 56.990 55.300 -0.036 0.000 1.110 122 M CB -0.140 32.444 32.600 -0.026 0.000 1.374 122 M HN 0.486 nan 8.290 nan 0.000 0.411 123 D N 0.660 121.045 120.400 -0.025 0.000 2.144 123 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 123 D C 1.788 178.096 176.300 0.013 0.000 0.984 123 D CA 1.318 55.316 54.000 -0.005 0.000 0.834 123 D CB -0.691 40.110 40.800 0.002 0.000 0.955 123 D HN 0.238 nan 8.370 nan 0.000 0.465 124 L N 0.835 122.049 121.223 -0.015 0.000 2.056 124 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 124 L C 2.719 179.592 176.870 0.006 0.000 1.078 124 L CA 1.620 56.487 54.840 0.046 0.000 0.749 124 L CB -0.975 41.039 42.059 -0.076 0.000 0.901 124 L HN 0.153 nan 8.230 nan 0.000 0.433 125 A N -0.762 122.017 122.820 -0.069 0.000 1.902 125 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 125 A C 2.040 179.569 177.584 -0.092 0.000 1.181 125 A CA 1.861 53.825 52.037 -0.122 0.000 0.623 125 A CB -0.641 18.304 19.000 -0.092 0.000 0.818 125 A HN 0.380 nan 8.150 nan 0.000 0.443 126 D N -0.375 120.000 120.400 -0.042 0.000 2.092 126 D HA -0.148 4.491 4.640 -0.001 0.000 0.193 126 D C 1.879 178.177 176.300 -0.003 0.000 0.994 126 D CA 1.463 55.450 54.000 -0.021 0.000 0.828 126 D CB -0.520 40.277 40.800 -0.004 0.000 0.963 126 D HN 0.331 nan 8.370 nan 0.000 0.450 127 L N 0.694 121.942 121.223 0.042 0.000 2.012 127 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 127 L C 2.158 179.073 176.870 0.074 0.000 1.073 127 L CA 1.375 56.278 54.840 0.104 0.000 0.748 127 L CB -0.844 41.346 42.059 0.218 0.000 0.891 127 L HN 0.039 nan 8.230 nan 0.000 0.431 128 L N -0.957 120.231 121.223 -0.060 0.000 2.081 128 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 128 L C 2.236 179.004 176.870 -0.170 0.000 1.080 128 L CA 2.553 57.195 54.840 -0.331 0.000 0.754 128 L CB -1.123 40.438 42.059 -0.830 0.000 0.893 128 L HN 0.396 nan 8.230 nan 0.000 0.433 129 T N -1.092 113.392 114.554 -0.118 0.000 2.770 129 T HA -0.101 4.249 4.350 -0.001 0.000 0.258 129 T C 1.805 176.485 174.700 -0.033 0.000 1.039 129 T CA 1.217 63.273 62.100 -0.074 0.000 1.143 129 T CB -0.098 68.731 68.868 -0.065 0.000 0.866 129 T HN 0.367 nan 8.240 nan 0.000 0.428 130 Q N 0.828 120.620 119.800 -0.013 0.000 2.123 130 Q HA 0.091 4.430 4.340 -0.001 0.000 0.199 130 Q C 0.797 176.808 176.000 0.018 0.000 0.966 130 Q CA 0.864 56.670 55.803 0.005 0.000 0.845 130 Q CB -0.019 28.727 28.738 0.013 0.000 0.907 130 Q HN 0.309 nan 8.270 nan 0.000 0.439 131 N N -0.596 118.126 118.700 0.037 0.000 2.751 131 N HA 0.147 4.886 4.740 -0.001 0.000 0.238 131 N C -2.461 173.102 175.510 0.090 0.000 1.351 131 N CA -1.408 51.674 53.050 0.054 0.000 0.751 131 N CB 1.320 39.842 38.487 0.058 0.000 1.342 131 N HN -0.217 nan 8.380 nan 0.000 0.540 132 P HA -0.060 nan 4.420 nan 0.000 0.221 132 P C 1.041 178.427 177.300 0.142 0.000 1.150 132 P CA 0.877 64.032 63.100 0.091 0.000 0.800 132 P CB 0.679 32.398 31.700 0.030 0.000 0.787 133 E N -0.031 120.225 120.200 0.093 0.000 2.046 133 E HA -0.139 4.211 4.350 -0.001 0.000 0.190 133 E C 1.786 178.431 176.600 0.075 0.000 0.982 133 E CA 0.787 57.232 56.400 0.075 0.000 0.800 133 E CB -1.272 28.454 29.700 0.043 0.000 0.756 133 E HN -0.004 nan 8.360 nan 0.000 0.449 134 L N 0.049 121.319 121.223 0.078 0.000 2.083 134 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 134 L C 2.189 179.103 176.870 0.074 0.000 1.083 134 L CA 1.774 56.650 54.840 0.059 0.000 0.752 134 L CB -0.895 41.200 42.059 0.061 0.000 0.899 134 L HN 0.294 nan 8.230 nan 0.000 0.433 135 F N 0.327 120.297 119.950 0.033 0.000 2.095 135 F HA -0.260 4.267 4.527 -0.001 0.000 0.298 135 F C 2.769 178.590 175.800 0.036 0.000 1.104 135 F CA 2.113 60.158 58.000 0.075 0.000 1.232 135 F CB -0.310 38.733 39.000 0.071 0.000 0.987 135 F HN 0.067 nan 8.300 nan 0.000 0.475 136 R N 0.654 121.246 120.500 0.154 0.000 2.096 136 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 136 R C 2.290 178.521 176.300 -0.115 0.000 1.127 136 R CA 1.538 57.657 56.100 0.031 0.000 0.968 136 R CB -0.232 30.120 30.300 0.087 0.000 0.861 136 R HN 0.295 nan 8.270 nan 0.000 0.440 137 K N 0.060 120.405 120.400 -0.091 0.000 2.026 137 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 137 K C 1.856 178.326 176.600 -0.216 0.000 1.048 137 K CA 1.651 57.867 56.287 -0.118 0.000 0.929 137 K CB -0.154 32.303 32.500 -0.072 0.000 0.713 137 K HN 0.196 nan 8.250 nan 0.000 0.439 138 N N 0.890 119.398 118.700 -0.321 0.000 2.120 138 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 138 N C 1.663 176.704 175.510 -0.782 0.000 1.024 138 N CA 1.499 54.208 53.050 -0.568 0.000 0.852 138 N CB -0.404 37.657 38.487 -0.710 0.000 1.003 138 N HN 0.194 nan 8.380 nan 0.000 0.424 139 A N 0.823 123.195 122.820 -0.746 0.000 1.930 139 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 139 A C 2.151 179.591 177.584 -0.239 0.000 1.175 139 A CA 1.433 53.171 52.037 -0.498 0.000 0.627 139 A CB -0.526 18.174 19.000 -0.499 0.000 0.815 139 A HN 0.419 nan 8.150 nan 0.000 0.443 140 E N -0.151 119.910 120.200 -0.232 0.000 2.051 140 E HA -0.259 4.090 4.350 -0.001 0.000 0.192 140 E C 2.027 178.573 176.600 -0.089 0.000 0.991 140 E CA 1.411 57.729 56.400 -0.136 0.000 0.799 140 E CB -0.188 29.444 29.700 -0.113 0.000 0.748 140 E HN 0.740 nan 8.360 nan 0.000 0.449 141 E N -0.499 119.635 120.200 -0.110 0.000 2.058 141 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 141 E C 1.928 178.515 176.600 -0.023 0.000 0.997 141 E CA 1.162 57.514 56.400 -0.081 0.000 0.801 141 E CB -0.239 29.404 29.700 -0.095 0.000 0.746 141 E HN 0.305 nan 8.360 nan 0.000 0.450 142 F N 1.146 121.018 119.950 -0.130 0.000 2.171 142 F HA -0.164 4.362 4.527 -0.001 0.000 0.300 142 F C 2.414 178.313 175.800 0.165 0.000 1.090 142 F CA 1.777 59.812 58.000 0.057 0.000 1.293 142 F CB -0.318 38.705 39.000 0.037 0.000 1.013 142 F HN 0.021 nan 8.300 nan 0.000 0.486 143 T N 0.966 115.679 114.554 0.265 0.000 2.708 143 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 143 T C 2.142 176.862 174.700 0.032 0.000 1.037 143 T CA 1.702 63.950 62.100 0.247 0.000 1.146 143 T CB -0.528 68.474 68.868 0.223 0.000 0.865 143 T HN 0.197 nan 8.240 nan 0.000 0.435 144 L N 0.415 121.611 121.223 -0.046 0.000 2.141 144 L HA -0.012 4.327 4.340 -0.001 0.000 0.209 144 L C 2.793 179.553 176.870 -0.184 0.000 1.094 144 L CA 1.152 55.925 54.840 -0.111 0.000 0.763 144 L CB -0.459 41.535 42.059 -0.108 0.000 0.908 144 L HN 0.164 nan 8.230 nan 0.000 0.437 145 R N -0.095 120.244 120.500 -0.268 0.000 2.062 145 R HA -0.104 4.236 4.340 -0.001 0.000 0.229 145 R C 1.823 177.730 176.300 -0.654 0.000 1.128 145 R CA 1.622 57.407 56.100 -0.524 0.000 0.960 145 R CB -0.010 29.847 30.300 -0.738 0.000 0.855 145 R HN 0.178 nan 8.270 nan 0.000 0.432 146 F N -0.231 119.545 119.950 -0.290 0.000 2.727 146 F HA 0.375 4.901 4.527 -0.001 0.000 0.302 146 F C 1.241 176.942 175.800 -0.165 0.000 1.107 146 F CA 0.063 57.911 58.000 -0.253 0.000 1.277 146 F CB 0.073 38.836 39.000 -0.395 0.000 1.079 146 F HN 0.042 nan 8.300 nan 0.000 0.594 147 G N 1.052 109.827 108.800 -0.043 0.000 2.554 147 G HA2 0.327 4.286 3.960 -0.001 0.000 0.238 147 G HA3 0.327 4.286 3.960 -0.001 0.000 0.238 147 G C -0.328 174.430 174.900 -0.236 0.000 1.259 147 G CA -0.311 44.622 45.100 -0.279 0.000 0.843 147 G HN -0.091 nan 8.290 nan 0.000 0.582 148 V N 2.045 121.775 119.914 -0.307 0.000 2.649 148 V HA 0.069 4.188 4.120 -0.001 0.000 0.292 148 V C 0.243 176.242 176.094 -0.158 0.000 1.055 148 V CA -0.762 61.436 62.300 -0.169 0.000 1.023 148 V CB 1.366 33.119 31.823 -0.116 0.000 0.992 148 V HN 0.668 nan 8.190 nan 0.000 0.480 149 D N 2.929 123.270 120.400 -0.098 0.000 2.586 149 D HA -0.035 4.605 4.640 -0.001 0.000 0.234 149 D C 0.447 176.713 176.300 -0.057 0.000 1.132 149 D CA 0.298 54.253 54.000 -0.075 0.000 0.860 149 D CB 0.273 41.043 40.800 -0.051 0.000 1.159 149 D HN 0.391 nan 8.370 nan 0.000 0.490 150 R N 3.411 123.883 120.500 -0.047 0.000 2.351 150 R HA 0.173 4.512 4.340 -0.001 0.000 0.318 150 R C -1.965 174.338 176.300 0.006 0.000 1.055 150 R CA -0.797 55.296 56.100 -0.012 0.000 0.968 150 R CB -0.060 30.240 30.300 0.000 0.000 0.974 150 R HN 0.206 nan 8.270 nan 0.000 0.439 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.112 63.100 0.020 0.000 0.800 151 P CB 0.000 31.718 31.700 0.029 0.000 0.726